MVK

4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

Created:	2019-10-25
Last modified:	2020-03-04

Find Related PDB Entry
1 entries where MVK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	16

2D diagram of MVK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
Formula	C₂₃ H₂₆ N₂ O₂
Molecular Weight	362.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c2c(c1CN3CCCCC3c4ccc(cc4)C(=O)O)cc[nH]2)C
Canonical SMILES	CACTVS	3.385	Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)O)cc[nH]2)C
InChI	InChI	1.03	InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey	InChI	1.03	OTSLYLLOBTYVLP-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	124673684

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.